PC-Compounds ::= { { id { id cid 60058230 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, element { o, o, o, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 22, 22, 23, 24, 25, 25, 25, 27, 27, 27, 28, 28, 28, 29, 29, 30, 31, 31, 32 }, aid2 { 12, 40, 14, 41, 16, 45, 20, 21, 23, 53, 26, 30, 58, 13, 27, 28, 26, 54, 55, 12, 13, 14, 33, 20, 21, 16, 34, 15, 35, 17, 19, 36, 18, 37, 20, 23, 21, 26, 38, 22, 25, 39, 24, 29, 24, 30, 42, 43, 44, 46, 47, 48, 49, 50, 51, 31, 52, 32, 32, 56, 57 }, order { single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 14, bottom 13, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 20, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 9, top 11, bottom 16, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 15, bottom 11, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 14, top 17, bottom 19, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 3, top 13, bottom 18, below 37, parity any, type tetrahedral }, tetrahedral { center 18, above 16, top 21, bottom 26, below 38, parity any, type tetrahedral }, tetrahedral { center 19, above 15, top 25, bottom 22, below 39, parity counterclockwise, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 15228, 10, -4 }, { -2883, 10, -4 }, { 18207, 10, -4 }, { 7288, 10, -4 }, { 35764, 10, -4 }, { -13095, 10, -4 }, { 46985, 10, -4 }, { -3179, 10, -3 }, { 12973, 10, -4 }, { 55131, 10, -4 }, { 10382, 10, -4 }, { 14756, 10, -4 }, { 11541, 10, -4 }, { -3999, 10, -4 }, { -12891, 10, -4 }, { 23224, 10, -4 }, { -9361, 10, -4 }, { 34374, 10, -4 }, { -28059, 10, -4 }, { 4516, 10, -4 }, { 28936, 10, -4 }, { -34573, 10, -4 }, { -17048, 10, -4 }, { -29489, 10, -4 }, { -35387, 10, -4 }, { 45999, 10, -4 }, { 8832, 10, -4 }, { 26769, 10, -4 }, { -461, 10, -2 }, { -36115, 10, -4 }, { -52555, 10, -4 }, { -4756, 10, -3 }, { 17283, 10, -4 }, { 2157, 10, -4 }, { -8972, 10, -4 }, { -10397, 10, -4 }, { 27274, 10, -4 }, { 38252, 10, -4 }, { -29349, 10, -4 }, { 18053, 10, -4 }, { 1914, 10, -4 }, { -34522, 10, -4 }, { -31287, 10, -4 }, { -46063, 10, -4 }, { 25432, 10, -4 }, { -1628, 10, -4 }, { 14929, 10, -4 }, { 9311, 10, -4 }, { 34183, 10, -4 }, { 30161, 10, -4 }, { 27121, 10, -4 }, { -50119, 10, -4 }, { -481, 10, -3 }, { 54057, 10, -4 }, { 6339, 10, -3 }, { -61451, 10, -4 }, { -52677, 10, -4 }, { -37727, 10, -4 } }, y { { -28346, 10, -4 }, { -21045, 10, -4 }, { 15519, 10, -4 }, { -13944, 10, -4 }, { -17577, 10, -4 }, { 5414, 10, -4 }, { 651, 10, -3 }, { 23579, 10, -4 }, { 14571, 10, -4 }, { 14879, 10, -4 }, { -6817, 10, -4 }, { -14282, 10, -4 }, { 8678, 10, -4 }, { -10813, 10, -4 }, { -16476, 10, -4 }, { 13114, 10, -4 }, { -9668, 10, -4 }, { 2669, 10, -4 }, { -15989, 10, -4 }, { -1268, 10, -3 }, { -1037, 10, -3 }, { -3078, 10, -4 }, { -596, 10, -4 }, { 4041, 10, -4 }, { -27812, 10, -4 }, { 8043, 10, -4 }, { 28567, 10, -4 }, { 13318, 10, -4 }, { 1503, 10, -4 }, { 15774, 10, -4 }, { 13093, 10, -4 }, { 20221, 10, -4 }, { -10286, 10, -4 }, { 12245, 10, -4 }, { -2323, 10, -4 }, { -27145, 10, -4 }, { 22874, 10, -4 }, { -38, 10, -4 }, { -16928, 10, -4 }, { -32696, 10, -4 }, { -17239, 10, -4 }, { -27583, 10, -4 }, { -37341, 10, -4 }, { -27727, 10, -4 }, { 19209, 10, -4 }, { 2947, 10, -3 }, { 34926, 10, -4 }, { 32757, 10, -4 }, { 19409, 10, -4 }, { 2966, 10, -4 }, { 16898, 10, -4 }, { -4015, 10, -4 }, { 1426, 10, -4 }, { 16074, 10, -4 }, { 19017, 10, -4 }, { 16554, 10, -4 }, { 29293, 10, -4 }, { 31202, 10, -4 } }, z { { -1402, 10, -4 }, { -26725, 10, -4 }, { 11834, 10, -4 }, { 23971, 10, -4 }, { 12255, 10, -4 }, { 25443, 10, -4 }, { 19274, 10, -4 }, { 21443, 10, -4 }, { -23826, 10, -4 }, { -55, 10, -3 }, { -12013, 10, -4 }, { 884, 10, -4 }, { -10436, 10, -4 }, { -16763, 10, -4 }, { -544, 10, -3 }, { -1371, 10, -4 }, { 7459, 10, -4 }, { -664, 10, -4 }, { -8652, 10, -4 }, { 12088, 10, -4 }, { 4958, 10, -4 }, { -3999, 10, -4 }, { 13668, 10, -4 }, { 7096, 10, -4 }, { -2086, 10, -4 }, { 7124, 10, -4 }, { -23632, 10, -4 }, { -28427, 10, -4 }, { -10614, 10, -4 }, { 11091, 10, -4 }, { -6411, 10, -4 }, { 4423, 10, -4 }, { -19814, 10, -4 }, { -5995, 10, -4 }, { -216, 10, -2 }, { -4433, 10, -4 }, { -4196, 10, -4 }, { -10511, 10, -4 }, { -19517, 10, -4 }, { 6828, 10, -4 }, { -34281, 10, -4 }, { 8836, 10, -4 }, { -5605, 10, -4 }, { -4557, 10, -4 }, { 17188, 10, -4 }, { -20479, 10, -4 }, { -17134, 10, -4 }, { -33751, 10, -4 }, { -23189, 10, -4 }, { -29256, 10, -4 }, { -38813, 10, -4 }, { -19078, 10, -4 }, { 28551, 10, -4 }, { -1057, 10, -3 }, { 3645, 10, -4 }, { -11587, 10, -4 }, { 7539, 10, -4 }, { 22532, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03946A7600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1090741, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 91501, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10675989 125 17197429832696532009", "10863032 1 17988923362248822466", "10906281 52 17603874438026439476", "11370993 70 17917990555736752509", "11640471 11 18411709776663453555", "11961588 58 17417230126417050225", "12236239 1 18411129242839843219", "12422481 6 18044633349054479656", "12467345 10 18336539495446422019", "12597179 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"44802255 64 15982009171490926244", "474 4 17967534592665679763", "513202 73 17462275834276865554", "6669772 16 12966542263641901654", "9981440 41 17105095487252610397" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60163, 10, -2 }, { 922, 10, -2 }, { 279, 10, -2 }, { 244, 10, -2 }, { 83, 10, -2 }, { 21, 10, -2 }, { 2, 10, -1 }, { 398, 10, -2 }, { -239, 10, -2 }, { 17, 10, -2 }, { 87, 10, -2 }, { -2, 10, -1 }, { 56, 10, -2 }, { -185, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 132234, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3189, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 17, 18, 13, 12, 10, 6, 8, 3, 11, 15, 5, 16, 4, 14, 9, 2, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.68", "10 -0.8", "12 0.4", "13 0.27", "14 0.28", "15 0.14", "16 0.28", "17 -0.12", "18 0.12", "19 0.14", "2 -0.68", "20 0.49", "21 0.45", "22 -0.14", "23 0.05", "24 0.03", "26 0.57", "27 0.27", "28 0.27", "29 -0.15", "3 -0.68", "30 0.08", "31 -0.15", "32 -0.15", "4 -0.57", "40 0.4", "41 0.4", "45 0.4", "5 -0.57", "52 0.15", "53 0.45", "54 0.37", "55 0.37", "56 0.15", "57 0.15", "58 0.45", "6 -0.53", "7 -0.57", "8 -0.53", "9 -0.81" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 1 acceptor", "1 1 donor", "1 10 donor", "1 18 anion", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "1 8 donor", "1 9 cation", "6 11 12 13 16 18 21 rings", "6 11 12 14 15 17 20 rings", "6 15 17 19 22 23 24 rings", "6 22 24 29 30 31 32 rings" } } }, count { heavy-atom 32, atom-chiral 8, atom-chiral-def 6, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 175 } } }